1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(4-morpholin-4-ylsulfonylphenyl)methanesulfonamide

C20H28N2O6S2 — CID 6598410

IUPAC1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(4-morpholin-4-ylsulfonylphenyl)methanesulfonamide
SMILESCC1(C)[C@H]2CC[C@@]1(CS(=O)(=O)Nc1ccc(S(=O)(=O)N3CCOCC3)cc1)C(=O)C2
InChIInChI=1S/C20H28N2O6S2/c1-19(2)15-7-8-20(19,18(23)13-15)14-29(24,25)21-16-3-5-17(6-4-16)30(26,27)22-9-11-28-12-10-22/h3-6,15,21H,7-14H2,1-2H3/t15-,20+/m0/s1
InChIKeyUOXHYEUMYAKHCT-MGPUTAFESA-N
MW456.59 g/mol
LogP1.84
Rot. Bonds6

About 1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(4-morpholin-4-ylsulfonylphenyl)methanesulfonamide

1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(4-morpholin-4-ylsulfonylphenyl)methanesulfonamide (PubChem CID 6598410) has the molecular formula C20H28N2O6S2 and a molecular weight of 456.59 g/mol. Its IUPAC name is 1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(4-morpholin-4-ylsulfonylphenyl)methanesulfonamide.

Molecular Properties

Compound Name1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(4-morpholin-4-ylsulfonylphenyl)methanesulfonamide
PubChem CID6598410
Molecular FormulaC20H28N2O6S2
Molecular Weight456.59 g/mol
Exact Mass456.14
IUPAC Name1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(4-morpholin-4-ylsulfonylphenyl)methanesulfonamide
SMILESCC1(C)[C@H]2CC[C@@]1(CS(=O)(=O)Nc1ccc(S(=O)(=O)N3CCOCC3)cc1)C(=O)C2
InChIInChI=1S/C20H28N2O6S2/c1-19(2)15-7-8-20(19,18(23)13-15)14-29(24,25)21-16-3-5-17(6-4-16)30(26,27)22-9-11-28-12-10-22/h3-6,15,21H,7-14H2,1-2H3/t15-,20+/m0/s1
InChIKeyUOXHYEUMYAKHCT-MGPUTAFESA-N
XLogP1.84
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(4-piperidin-1-ylsulfonylphenyl)methanesulfonamide
CID 6591814
4-[[(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]benzenesulfonamide
CID 53322880
N-(4-tert-butylphenyl)-1-[(1R,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
CID 22489504
(1S,4R)-7,7-dimethyl-1-(morpholin-4-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-one
CID 859959
7,7-dimethyl-1-(morpholin-4-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-one
CID 3149640
N-(3-chloro-4-methylphenyl)-1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
CID 23430836
N-(4-acetylphenyl)-1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
CID 23430864
4-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide
CID 3976469
1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(3,4-dimethylphenyl)methanesulfonamide
CID 21239517
2-[4-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]phenyl]-N,N-dimethylacetamide
CID 91624479
N-(3-bromophenyl)-1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
CID 40517529
N-(2-chloro-6-methylphenyl)-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonamide
CID 51058518

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(4-morpholin-4-ylsulfonylphenyl)methanesulfonamide?
The IUPAC name of 1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(4-morpholin-4-ylsulfonylphenyl)methanesulfonamide (CID 6598410) is 1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(4-morpholin-4-ylsulfonylphenyl)methanesulfonamide.
What is the SMILES notation for 1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(4-morpholin-4-ylsulfonylphenyl)methanesulfonamide?
The canonical SMILES for 1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(4-morpholin-4-ylsulfonylphenyl)methanesulfonamide is CC1(C)[C@H]2CC[C@@]1(CS(=O)(=O)Nc1ccc(S(=O)(=O)N3CCOCC3)cc1)C(=O)C2.
What is the InChIKey of 1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(4-morpholin-4-ylsulfonylphenyl)methanesulfonamide?
The InChIKey is UOXHYEUMYAKHCT-MGPUTAFESA-N. The full InChI is InChI=1S/C20H28N2O6S2/c1-19(2)15-7-8-20(19,18(23)13-15)14-29(24,25)21-16-3-5-17(6-4-16)30(26,27)22-9-11-28-12-10-22/h3-6,15,21H,7-14H2,1-2H3/t15-,20+/m0/s1.
What are the key properties of 1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(4-morpholin-4-ylsulfonylphenyl)methanesulfonamide?
1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(4-morpholin-4-ylsulfonylphenyl)methanesulfonamide has a molecular weight of 456.59 g/mol, XLogP of 1.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(4-morpholin-4-ylsulfonylphenyl)methanesulfonamide is sourced from PubChem (CID 6598410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).